2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C27H22ClN3O4S2 — CID 126150692

About 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126150692) has the molecular formula C27H22ClN3O4S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126150692
• Molecular Formula: C27H22ClN3O4S2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.07
• IUPAC Name: 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=S)N(NC(=O)c4ccc(C)cc4Cl)C3=O)cc2)cc1
• InChI: InChI=1S/C27H22ClN3O4S2/c1-16-3-8-19(9-4-16)29-24(32)15-35-20-10-6-18(7-11-20)14-23-26(34)31(27(36)37-23)30-25(33)21-12-5-17(2)13-22(21)28/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33)/b23-14+
• InChIKey: YGCLRVAGDILHIH-OEAKJJBVSA-N
• XLogP: 5.52
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126150692) is 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=S)N(NC(=O)c4ccc(C)cc4Cl)C3=O)cc2)cc1.

What is the InChIKey of 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is YGCLRVAGDILHIH-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H22ClN3O4S2/c1-16-3-8-19(9-4-16)29-24(32)15-35-20-10-6-18(7-11-20)14-23-26(34)31(27(36)37-23)30-25(33)21-12-5-17(2)13-22(21)28/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33)/b23-14+.

What are the key properties of 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 552.08 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126150692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).